REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1axs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVLTQSPSS MYASLGERVT ITcKASQDIN SYLNWFQQKP GKSPKTLIYR DATA SEQUENCE TNRLVDGVPS RFSGSGSGQD YSLTISSLEY EDMGIYYcLQ YDEFPYTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.628 176.600 0.047 0.000 1.382 1 E CA 0.000 56.430 56.400 0.049 0.000 0.976 1 E CB 0.000 29.736 29.700 0.059 0.000 0.812 2 L N 1.506 122.756 121.223 0.045 0.000 2.660 2 L HA 0.070 4.410 4.340 0.000 0.000 0.272 2 L C -0.262 176.633 176.870 0.042 0.000 1.194 2 L CA 0.122 54.984 54.840 0.036 0.000 0.945 2 L CB 0.290 42.362 42.059 0.022 0.000 1.212 2 L HN 0.294 nan 8.230 nan 0.000 0.490 3 V N 6.699 126.638 119.914 0.042 0.000 2.465 3 V HA 0.261 4.381 4.120 0.000 0.000 0.279 3 V C 0.255 176.377 176.094 0.048 0.000 1.045 3 V CA -0.505 61.826 62.300 0.052 0.000 0.938 3 V CB 1.517 33.372 31.823 0.052 0.000 0.986 3 V HN 0.475 nan 8.190 nan 0.000 0.467 4 L N 4.498 125.756 121.223 0.058 0.000 2.301 4 L HA 0.390 4.730 4.340 0.000 0.000 0.278 4 L C 0.156 177.072 176.870 0.077 0.000 1.022 4 L CA -0.085 54.786 54.840 0.051 0.000 0.854 4 L CB 1.592 43.670 42.059 0.031 0.000 1.226 4 L HN 0.620 nan 8.230 nan 0.000 0.429 5 T N 2.901 117.500 114.554 0.075 0.000 2.780 5 T HA 0.288 4.638 4.350 0.000 0.000 0.294 5 T C -0.156 174.603 174.700 0.099 0.000 0.949 5 T CA -0.157 61.993 62.100 0.083 0.000 1.074 5 T CB 0.975 69.885 68.868 0.071 0.000 0.910 5 T HN 0.466 nan 8.240 nan 0.000 0.501 6 Q N 2.123 121.987 119.800 0.107 0.000 2.347 6 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 6 Q C -0.999 175.059 176.000 0.097 0.000 1.024 6 Q CA -0.415 55.464 55.803 0.126 0.000 0.731 6 Q CB 1.784 30.611 28.738 0.148 0.000 1.245 6 Q HN 0.543 nan 8.270 nan 0.000 0.472 7 S N 2.679 118.433 115.700 0.089 0.000 2.547 7 S HA 0.671 5.142 4.470 0.000 0.000 0.281 7 S C -2.361 172.274 174.600 0.059 0.000 1.118 7 S CA -1.140 57.100 58.200 0.067 0.000 0.947 7 S CB 1.196 64.432 63.200 0.060 0.000 1.053 7 S HN 0.437 nan 8.310 nan 0.000 0.482 8 P HA 0.348 nan 4.420 nan 0.000 0.277 8 P C 0.182 177.505 177.300 0.037 0.000 1.276 8 P CA -0.493 62.635 63.100 0.047 0.000 0.788 8 P CB 0.466 32.197 31.700 0.052 0.000 1.114 9 S N -1.926 113.794 115.700 0.033 0.000 2.478 9 S HA 0.094 4.565 4.470 0.000 0.000 0.222 9 S C 0.885 175.473 174.600 -0.020 0.000 1.008 9 S CA 0.123 58.334 58.200 0.018 0.000 0.928 9 S CB -0.065 63.152 63.200 0.029 0.000 0.781 9 S HN 0.406 nan 8.310 nan 0.000 0.518 10 S N 1.244 116.921 115.700 -0.038 0.000 2.647 10 S HA 0.669 5.139 4.470 0.000 0.000 0.300 10 S C -0.942 173.500 174.600 -0.263 0.000 1.129 10 S CA -0.552 57.543 58.200 -0.174 0.000 1.029 10 S CB 1.485 64.604 63.200 -0.135 0.000 1.007 10 S HN 0.376 nan 8.310 nan 0.000 0.484 11 M N 3.945 123.323 119.600 -0.371 0.000 2.456 11 M HA 0.623 5.103 4.480 0.000 0.000 0.324 11 M C -2.066 173.968 176.300 -0.443 0.000 1.124 11 M CA -0.352 54.792 55.300 -0.260 0.000 0.959 11 M CB 1.140 33.657 32.600 -0.140 0.000 1.692 11 M HN 0.624 nan 8.290 nan 0.000 0.444 12 Y N 2.595 122.908 120.300 0.021 0.000 2.409 12 Y HA 0.879 5.429 4.550 0.000 0.000 0.343 12 Y C -0.173 175.735 175.900 0.012 0.000 0.973 12 Y CA -0.785 57.337 58.100 0.036 0.000 1.064 12 Y CB 1.828 40.324 38.460 0.060 0.000 1.207 12 Y HN 0.809 nan 8.280 nan 0.000 0.452 13 A N 1.012 123.919 122.820 0.145 0.000 2.602 13 A HA 0.871 5.191 4.320 0.000 0.000 0.290 13 A C -1.176 176.445 177.584 0.062 0.000 1.114 13 A CA -0.802 51.275 52.037 0.067 0.000 0.683 13 A CB 1.149 20.145 19.000 -0.006 0.000 1.281 13 A HN 0.698 nan 8.150 nan 0.000 0.416 14 S N 0.044 115.760 115.700 0.026 0.000 2.568 14 S HA 0.718 5.188 4.470 0.000 0.000 0.302 14 S C -0.233 174.363 174.600 -0.006 0.000 1.082 14 S CA -0.794 57.413 58.200 0.012 0.000 1.009 14 S CB 0.882 64.086 63.200 0.006 0.000 1.069 14 S HN 0.753 nan 8.310 nan 0.000 0.500 15 L N 2.053 123.273 121.223 -0.006 0.000 2.593 15 L HA 0.230 4.570 4.340 0.000 0.000 0.287 15 L C 1.666 178.528 176.870 -0.014 0.000 1.243 15 L CA 1.270 56.109 54.840 -0.002 0.000 0.890 15 L CB -0.758 41.310 42.059 0.014 0.000 1.134 15 L HN 1.283 nan 8.230 nan 0.000 0.502 16 G N 1.493 110.279 108.800 -0.023 0.000 2.268 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.240 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.240 16 G C 0.296 175.170 174.900 -0.044 0.000 1.010 16 G CA -0.280 44.802 45.100 -0.030 0.000 0.618 16 G HN 0.599 nan 8.290 nan 0.000 0.516 17 E N 0.845 121.018 120.200 -0.045 0.000 2.373 17 E HA 0.349 4.699 4.350 0.000 0.000 0.263 17 E C 0.591 177.142 176.600 -0.082 0.000 1.073 17 E CA -0.535 55.834 56.400 -0.051 0.000 0.894 17 E CB 1.082 30.761 29.700 -0.035 0.000 1.008 17 E HN 0.563 nan 8.360 nan 0.000 0.420 18 R N 1.380 121.830 120.500 -0.083 0.000 2.254 18 R HA 0.401 4.742 4.340 0.000 0.000 0.318 18 R C -1.055 175.175 176.300 -0.115 0.000 1.031 18 R CA -0.346 55.687 56.100 -0.112 0.000 0.905 18 R CB 0.993 31.235 30.300 -0.097 0.000 1.050 18 R HN 0.286 nan 8.270 nan 0.000 0.456 19 V N 3.304 123.122 119.914 -0.160 0.000 2.962 19 V HA 0.634 4.755 4.120 0.000 0.000 0.313 19 V C -1.194 174.776 176.094 -0.206 0.000 1.099 19 V CA -0.240 61.964 62.300 -0.160 0.000 0.971 19 V CB 2.575 34.298 31.823 -0.168 0.000 1.028 19 V HN 1.025 nan 8.190 nan 0.000 0.430 20 T N 5.186 119.633 114.554 -0.179 0.000 2.952 20 T HA 0.658 5.008 4.350 0.000 0.000 0.305 20 T C -0.858 173.735 174.700 -0.177 0.000 1.064 20 T CA -0.501 61.477 62.100 -0.202 0.000 1.008 20 T CB 1.215 69.994 68.868 -0.148 0.000 1.078 20 T HN 1.001 nan 8.240 nan 0.000 0.459 21 I N 1.313 121.742 120.570 -0.235 0.000 2.750 21 I HA 0.888 5.058 4.170 0.000 0.000 0.308 21 I C -0.029 176.073 176.117 -0.024 0.000 1.016 21 I CA -1.032 60.186 61.300 -0.136 0.000 1.098 21 I CB 2.357 40.257 38.000 -0.167 0.000 1.279 21 I HN 0.831 nan 8.210 nan 0.000 0.454 22 T N 0.570 115.200 114.554 0.127 0.000 2.924 22 T HA 0.589 4.939 4.350 0.000 0.000 0.291 22 T C -0.907 174.020 174.700 0.377 0.000 1.045 22 T CA -0.757 61.493 62.100 0.250 0.000 1.015 22 T CB 1.598 70.550 68.868 0.139 0.000 1.103 22 T HN 0.884 nan 8.240 nan 0.000 0.496 23 c N 2.050 120.877 118.600 0.378 0.000 2.442 23 c HA 0.705 5.275 4.570 0.000 0.000 0.335 23 c C -0.740 173.468 174.090 0.196 0.000 1.134 23 c CA -0.686 55.785 56.329 0.237 0.000 1.344 23 c CB -0.208 42.331 42.510 0.048 0.000 1.956 23 c HN 1.048 nan 8.230 nan 0.000 0.438 24 K N 4.013 124.494 120.400 0.135 0.000 2.281 24 K HA 0.686 5.007 4.320 0.000 0.000 0.272 24 K C 0.236 176.892 176.600 0.093 0.000 1.048 24 K CA 0.139 56.492 56.287 0.109 0.000 0.898 24 K CB 1.318 33.865 32.500 0.079 0.000 1.128 24 K HN 0.845 nan 8.250 nan 0.000 0.460 25 A N 1.526 124.413 122.820 0.112 0.000 2.287 25 A HA 0.217 4.537 4.320 0.000 0.000 0.273 25 A C 0.756 178.375 177.584 0.059 0.000 1.091 25 A CA -0.182 51.902 52.037 0.077 0.000 0.817 25 A CB 0.449 19.509 19.000 0.100 0.000 1.069 25 A HN 0.778 nan 8.150 nan 0.000 0.492 26 S N -0.724 115.002 115.700 0.043 0.000 2.605 26 S HA 0.310 4.780 4.470 0.000 0.000 0.217 26 S C 0.180 174.799 174.600 0.032 0.000 0.958 26 S CA 0.361 58.583 58.200 0.036 0.000 0.919 26 S CB -0.584 62.637 63.200 0.034 0.000 0.780 26 S HN 1.120 nan 8.310 nan 0.000 0.507 27 Q N -0.363 119.458 119.800 0.035 0.000 2.805 27 Q HA 0.152 4.493 4.340 0.000 0.000 0.257 27 Q C -2.220 173.802 176.000 0.037 0.000 0.977 27 Q CA -0.816 55.004 55.803 0.030 0.000 0.901 27 Q CB -0.133 28.619 28.738 0.023 0.000 1.778 27 Q HN 0.016 nan 8.270 nan 0.000 0.441 28 D N 2.962 123.381 120.400 0.032 0.000 2.793 28 D HA -0.050 4.591 4.640 0.000 0.000 0.230 28 D C 0.717 177.035 176.300 0.030 0.000 1.139 28 D CA 0.825 54.847 54.000 0.037 0.000 0.838 28 D CB 0.404 41.211 40.800 0.013 0.000 1.149 28 D HN 0.536 nan 8.370 nan 0.000 0.526 29 I N -0.355 120.238 120.570 0.039 0.000 3.927 29 I HA 0.196 4.366 4.170 0.000 0.000 0.332 29 I C -0.101 175.952 176.117 -0.107 0.000 1.485 29 I CA -0.639 60.639 61.300 -0.037 0.000 1.131 29 I CB -0.207 37.715 38.000 -0.130 0.000 1.092 29 I HN 0.120 nan 8.210 nan 0.000 0.410 30 N N 2.604 121.240 118.700 -0.107 0.000 2.714 30 N HA -0.275 4.465 4.740 0.000 0.000 0.252 30 N C 0.684 175.821 175.510 -0.621 0.000 1.014 30 N CA 1.420 54.293 53.050 -0.295 0.000 0.735 30 N CB -1.536 36.776 38.487 -0.292 0.000 0.924 30 N HN 0.987 nan 8.380 nan 0.000 0.540 31 S N -4.067 111.459 115.700 -0.289 0.000 3.521 31 S HA -0.304 4.166 4.470 0.000 0.000 0.328 31 S C -0.160 174.116 174.600 -0.541 0.000 1.165 31 S CA 0.996 59.029 58.200 -0.279 0.000 0.941 31 S CB -2.217 60.871 63.200 -0.187 0.000 0.951 31 S HN 0.412 nan 8.310 nan 0.000 0.539 32 Y N 0.923 120.891 120.300 -0.552 0.000 2.812 32 Y HA 0.729 5.279 4.550 0.000 0.000 0.354 32 Y C 0.293 175.557 175.900 -1.060 0.000 1.276 32 Y CA -1.132 56.351 58.100 -1.029 0.000 1.639 32 Y CB 0.347 38.072 38.460 -1.225 0.000 1.741 32 Y HN 0.632 nan 8.280 nan 0.000 0.479 33 L N 1.554 122.440 121.223 -0.562 0.000 2.408 33 L HA 0.642 4.982 4.340 0.000 0.000 0.268 33 L C -1.248 175.446 176.870 -0.293 0.000 0.986 33 L CA -0.459 54.064 54.840 -0.529 0.000 0.820 33 L CB 1.538 43.095 42.059 -0.837 0.000 1.303 33 L HN 0.115 nan 8.230 nan 0.000 0.411 34 N N 2.888 121.382 118.700 -0.344 0.000 2.384 34 N HA 0.566 5.306 4.740 0.000 0.000 0.301 34 N C -2.012 173.069 175.510 -0.715 0.000 1.133 34 N CA -0.089 52.721 53.050 -0.400 0.000 0.853 34 N CB 1.474 39.708 38.487 -0.421 0.000 1.241 34 N HN 0.511 nan 8.380 nan 0.000 0.502 35 W N 1.537 122.531 121.300 -0.510 0.000 2.538 35 W HA 0.493 5.153 4.660 0.000 0.000 0.322 35 W C -1.001 175.245 176.519 -0.455 0.000 1.028 35 W CA -0.505 56.648 57.345 -0.319 0.000 1.228 35 W CB 0.809 30.244 29.460 -0.041 0.000 1.356 35 W HN 0.303 nan 8.180 nan 0.000 0.452 36 F N 2.068 122.274 119.950 0.426 0.000 2.495 36 F HA 0.374 4.901 4.527 0.000 0.000 0.327 36 F C 0.236 176.155 175.800 0.199 0.000 1.103 36 F CA -1.303 56.858 58.000 0.268 0.000 0.949 36 F CB 1.705 40.849 39.000 0.241 0.000 1.142 36 F HN 0.232 nan 8.300 nan 0.000 0.457 37 Q N 3.220 123.106 119.800 0.143 0.000 2.293 37 Q HA 0.415 4.755 4.340 0.000 0.000 0.261 37 Q C -1.276 174.670 176.000 -0.090 0.000 0.960 37 Q CA -0.751 54.883 55.803 -0.280 0.000 0.882 37 Q CB 1.908 30.359 28.738 -0.478 0.000 1.275 37 Q HN 0.760 nan 8.270 nan 0.000 0.445 38 Q N 3.461 123.214 119.800 -0.078 0.000 2.339 38 Q HA 0.325 4.665 4.340 0.000 0.000 0.268 38 Q C -1.328 174.662 176.000 -0.017 0.000 1.027 38 Q CA -0.696 55.120 55.803 0.023 0.000 0.759 38 Q CB 1.286 30.127 28.738 0.170 0.000 1.244 38 Q HN 0.580 nan 8.270 nan 0.000 0.464 39 K N 3.670 124.057 120.400 -0.022 0.000 2.219 39 K HA 0.313 4.633 4.320 0.000 0.000 0.258 39 K C -2.420 174.191 176.600 0.018 0.000 1.008 39 K CA -1.440 54.844 56.287 -0.005 0.000 0.928 39 K CB 0.568 33.066 32.500 -0.003 0.000 0.983 39 K HN 0.407 nan 8.250 nan 0.000 0.484 40 P HA 0.081 nan 4.420 nan 0.000 0.271 40 P C 0.258 177.575 177.300 0.028 0.000 1.216 40 P CA 0.289 63.410 63.100 0.036 0.000 0.776 40 P CB 0.827 32.555 31.700 0.046 0.000 0.881 41 G N 1.196 110.010 108.800 0.024 0.000 2.220 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.269 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.269 41 G C 0.216 175.120 174.900 0.007 0.000 0.977 41 G CA 0.318 45.428 45.100 0.016 0.000 0.634 41 G HN 0.581 nan 8.290 nan 0.000 0.539 42 K N 0.252 120.655 120.400 0.006 0.000 2.280 42 K HA 0.669 4.989 4.320 0.000 0.000 0.234 42 K C 0.477 177.070 176.600 -0.013 0.000 1.028 42 K CA -0.012 56.273 56.287 -0.003 0.000 0.882 42 K CB 1.579 34.078 32.500 -0.002 0.000 1.194 42 K HN 0.455 nan 8.250 nan 0.000 0.458 43 S N 0.373 116.059 115.700 -0.022 0.000 2.646 43 S HA 0.445 4.915 4.470 0.000 0.000 0.276 43 S C -2.391 172.188 174.600 -0.036 0.000 1.222 43 S CA -1.159 57.017 58.200 -0.041 0.000 1.014 43 S CB 0.708 63.879 63.200 -0.048 0.000 0.991 43 S HN 0.234 nan 8.310 nan 0.000 0.533 44 P HA 0.270 nan 4.420 nan 0.000 0.272 44 P C -0.783 176.521 177.300 0.008 0.000 1.248 44 P CA -0.313 62.770 63.100 -0.028 0.000 0.799 44 P CB 0.286 31.901 31.700 -0.142 0.000 0.997 45 K N -0.801 119.664 120.400 0.108 0.000 2.542 45 K HA 0.380 4.700 4.320 0.000 0.000 0.259 45 K C -1.368 175.416 176.600 0.307 0.000 0.932 45 K CA -0.508 55.855 56.287 0.128 0.000 0.820 45 K CB 1.316 33.841 32.500 0.042 0.000 1.345 45 K HN 0.275 nan 8.250 nan 0.000 0.432 46 T N 4.284 119.030 114.554 0.319 0.000 2.780 46 T HA 0.227 4.577 4.350 0.000 0.000 0.294 46 T C 0.601 175.365 174.700 0.106 0.000 0.949 46 T CA -0.529 61.762 62.100 0.319 0.000 1.074 46 T CB 0.992 70.049 68.868 0.315 0.000 0.910 46 T HN 0.394 nan 8.240 nan 0.000 0.501 47 L N 2.900 124.153 121.223 0.049 0.000 2.435 47 L HA 0.526 4.866 4.340 0.000 0.000 0.195 47 L C 0.336 177.236 176.870 0.049 0.000 1.072 47 L CA 1.023 55.844 54.840 -0.032 0.000 0.833 47 L CB 0.019 42.004 42.059 -0.124 0.000 1.081 47 L HN 0.598 nan 8.230 nan 0.000 0.485 48 I N -0.952 119.687 120.570 0.116 0.000 2.582 48 I HA 0.266 4.436 4.170 0.000 0.000 0.292 48 I C -1.278 174.939 176.117 0.167 0.000 1.066 48 I CA -0.963 60.423 61.300 0.144 0.000 1.053 48 I CB 2.144 40.262 38.000 0.196 0.000 1.241 48 I HN 0.019 nan 8.210 nan 0.000 0.421 49 Y N 2.981 123.305 120.300 0.041 0.000 2.524 49 Y HA 0.690 5.240 4.550 0.000 0.000 0.344 49 Y C 0.473 176.427 175.900 0.091 0.000 1.012 49 Y CA -2.154 55.964 58.100 0.030 0.000 1.068 49 Y CB 0.996 39.459 38.460 0.005 0.000 1.249 49 Y HN 0.684 nan 8.280 nan 0.000 0.468 50 R N 1.649 122.308 120.500 0.265 0.000 3.264 50 R HA -0.268 4.072 4.340 0.000 0.000 0.251 50 R C 0.071 176.370 176.300 -0.002 0.000 0.971 50 R CA 1.360 57.566 56.100 0.175 0.000 0.658 50 R CB -2.161 28.278 30.300 0.232 0.000 1.095 50 R HN 1.201 nan 8.270 nan 0.000 0.443 51 T N -1.526 113.022 114.554 -0.010 0.000 12.724 51 T HA -0.368 3.982 4.350 0.000 0.000 0.418 51 T C 0.657 175.434 174.700 0.129 0.000 1.446 51 T CA 2.303 64.445 62.100 0.071 0.000 2.382 51 T CB -1.209 67.718 68.868 0.098 0.000 2.829 51 T HN 0.884 nan 8.240 nan 0.000 0.744 52 N N 0.446 119.158 118.700 0.020 0.000 2.143 52 N HA 0.128 4.868 4.740 0.000 0.000 0.222 52 N C -0.274 175.170 175.510 -0.109 0.000 1.264 52 N CA -0.301 52.745 53.050 -0.007 0.000 0.897 52 N CB 0.339 38.826 38.487 0.000 0.000 1.092 52 N HN 0.301 nan 8.380 nan 0.000 0.516 53 R N 1.228 121.566 120.500 -0.270 0.000 2.272 53 R HA 0.186 4.526 4.340 0.000 0.000 0.334 53 R C -0.430 175.593 176.300 -0.461 0.000 1.117 53 R CA -0.591 55.194 56.100 -0.525 0.000 0.966 53 R CB 0.045 29.660 30.300 -1.142 0.000 1.049 53 R HN 0.233 nan 8.270 nan 0.000 0.477 54 L N 3.683 124.802 121.223 -0.173 0.000 2.462 54 L HA 0.024 4.364 4.340 0.000 0.000 0.272 54 L C 0.206 177.119 176.870 0.072 0.000 1.166 54 L CA 0.082 54.907 54.840 -0.026 0.000 0.880 54 L CB 0.837 42.904 42.059 0.014 0.000 1.142 54 L HN 0.268 nan 8.230 nan 0.000 0.473 55 V N 3.785 123.798 119.914 0.164 0.000 3.287 55 V HA -0.039 4.081 4.120 0.000 0.000 0.306 55 V C -0.132 176.037 176.094 0.124 0.000 1.103 55 V CA -0.313 62.129 62.300 0.236 0.000 1.159 55 V CB 0.668 32.590 31.823 0.165 0.000 1.036 55 V HN 0.813 nan 8.190 nan 0.000 0.487 56 D N 1.334 121.799 120.400 0.107 0.000 2.304 56 D HA 0.498 5.138 4.640 0.000 0.000 0.250 56 D C 0.921 177.242 176.300 0.036 0.000 1.107 56 D CA 0.626 54.664 54.000 0.065 0.000 0.885 56 D CB 0.881 41.715 40.800 0.057 0.000 1.192 56 D HN 0.956 nan 8.370 nan 0.000 0.436 57 G N 0.851 109.668 108.800 0.029 0.000 2.141 57 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 57 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 57 G C 0.009 174.913 174.900 0.007 0.000 0.982 57 G CA -0.223 44.888 45.100 0.017 0.000 0.662 57 G HN 0.517 nan 8.290 nan 0.000 0.527 58 V N 2.000 121.917 119.914 0.005 0.000 2.370 58 V HA 0.498 4.618 4.120 0.000 0.000 0.283 58 V C -1.542 174.573 176.094 0.034 0.000 1.023 58 V CA -1.694 60.588 62.300 -0.031 0.000 0.857 58 V CB 1.592 33.360 31.823 -0.092 0.000 0.985 58 V HN 0.145 nan 8.190 nan 0.000 0.443 59 P HA -0.102 nan 4.420 nan 0.000 0.262 59 P C 0.959 178.393 177.300 0.223 0.000 1.151 59 P CA 0.660 63.872 63.100 0.187 0.000 0.757 59 P CB 0.418 32.306 31.700 0.314 0.000 0.754 60 S N 3.881 119.656 115.700 0.125 0.000 2.474 60 S HA -0.188 4.282 4.470 0.000 0.000 0.235 60 S C 1.477 176.118 174.600 0.070 0.000 0.997 60 S CA 0.648 58.902 58.200 0.089 0.000 0.949 60 S CB -0.560 62.667 63.200 0.045 0.000 0.766 60 S HN 0.586 nan 8.310 nan 0.000 0.517 61 R N -0.460 120.074 120.500 0.056 0.000 2.357 61 R HA 0.200 4.541 4.340 0.000 0.000 0.202 61 R C -0.521 175.663 176.300 -0.195 0.000 1.047 61 R CA 0.271 56.324 56.100 -0.080 0.000 1.034 61 R CB -0.554 29.665 30.300 -0.136 0.000 0.875 61 R HN 0.393 nan 8.270 nan 0.000 0.473 62 F N 0.982 120.902 119.950 -0.049 0.000 2.421 62 F HA 0.412 4.939 4.527 0.000 0.000 0.337 62 F C 0.228 175.985 175.800 -0.073 0.000 1.105 62 F CA -0.327 57.632 58.000 -0.068 0.000 1.049 62 F CB 1.986 40.964 39.000 -0.036 0.000 1.139 62 F HN 0.104 nan 8.300 nan 0.000 0.479 63 S N 1.993 117.729 115.700 0.060 0.000 2.537 63 S HA 0.872 5.342 4.470 0.000 0.000 0.270 63 S C -0.963 173.613 174.600 -0.040 0.000 1.142 63 S CA -0.579 57.625 58.200 0.006 0.000 0.870 63 S CB 1.666 64.847 63.200 -0.030 0.000 1.112 63 S HN 0.993 nan 8.310 nan 0.000 0.466 64 G N 0.651 109.445 108.800 -0.009 0.000 2.519 64 G HA2 0.785 4.745 3.960 0.000 0.000 0.307 64 G HA3 0.785 4.745 3.960 0.000 0.000 0.307 64 G C -0.671 174.266 174.900 0.063 0.000 1.266 64 G CA -0.275 44.836 45.100 0.018 0.000 0.970 64 G HN 1.753 nan 8.290 nan 0.000 0.481 65 S N -0.535 115.237 115.700 0.120 0.000 2.643 65 S HA 0.955 5.425 4.470 0.000 0.000 0.270 65 S C -0.177 174.518 174.600 0.159 0.000 1.166 65 S CA 0.361 58.623 58.200 0.103 0.000 0.815 65 S CB 1.607 64.821 63.200 0.023 0.000 1.139 65 S HN 2.647 nan 8.310 nan 0.000 0.472 66 G N 0.043 108.865 108.800 0.035 0.000 2.361 66 G HA2 0.513 4.473 3.960 0.000 0.000 0.331 66 G HA3 0.513 4.473 3.960 0.000 0.000 0.331 66 G C -0.638 174.042 174.900 -0.365 0.000 1.324 66 G CA 0.434 45.400 45.100 -0.224 0.000 0.984 66 G HN 2.434 nan 8.290 nan 0.000 0.586 67 S N -1.561 113.625 115.700 -0.857 0.000 2.611 67 S HA 0.779 5.249 4.470 0.000 0.000 0.270 67 S C 1.199 175.502 174.600 -0.496 0.000 1.131 67 S CA 0.863 58.786 58.200 -0.462 0.000 0.826 67 S CB 0.986 64.066 63.200 -0.201 0.000 1.095 67 S HN 3.081 nan 8.310 nan 0.000 0.461 68 G N 2.307 111.024 108.800 -0.138 0.000 2.686 68 G HA2 -0.353 3.607 3.960 0.000 0.000 0.329 68 G HA3 -0.353 3.607 3.960 0.000 0.000 0.329 68 G C 0.562 175.473 174.900 0.017 0.000 1.187 68 G CA 1.036 46.101 45.100 -0.058 0.000 0.965 68 G HN 1.121 nan 8.290 nan 0.000 0.549 69 Q N 0.923 120.686 119.800 -0.062 0.000 2.217 69 Q HA 0.225 4.565 4.340 0.000 0.000 0.217 69 Q C -0.690 175.298 176.000 -0.019 0.000 0.844 69 Q CA 0.174 56.002 55.803 0.041 0.000 0.957 69 Q CB 1.090 29.842 28.738 0.023 0.000 1.127 69 Q HN 0.564 nan 8.270 nan 0.000 0.503 70 D N 0.358 120.563 120.400 -0.325 0.000 2.505 70 D HA 0.314 4.954 4.640 0.000 0.000 0.250 70 D C -1.028 174.928 176.300 -0.574 0.000 1.164 70 D CA -0.222 53.612 54.000 -0.276 0.000 0.870 70 D CB 0.937 41.637 40.800 -0.167 0.000 1.160 70 D HN -0.035 nan 8.370 nan 0.000 0.549 71 Y N 0.138 120.485 120.300 0.079 0.000 2.570 71 Y HA 0.533 5.083 4.550 0.000 0.000 0.345 71 Y C 0.636 176.704 175.900 0.280 0.000 1.014 71 Y CA -0.875 57.318 58.100 0.156 0.000 1.063 71 Y CB 2.132 40.678 38.460 0.144 0.000 1.272 71 Y HN 0.246 nan 8.280 nan 0.000 0.477 72 S N 1.493 117.442 115.700 0.416 0.000 2.588 72 S HA 0.791 5.261 4.470 0.000 0.000 0.275 72 S C -2.146 172.424 174.600 -0.049 0.000 1.130 72 S CA -0.755 57.576 58.200 0.218 0.000 0.855 72 S CB 2.025 65.255 63.200 0.050 0.000 1.116 72 S HN 0.641 nan 8.310 nan 0.000 0.472 73 L N 1.502 122.440 121.223 -0.475 0.000 2.381 73 L HA 0.809 5.149 4.340 0.000 0.000 0.274 73 L C -0.848 175.750 176.870 -0.453 0.000 0.988 73 L CA 0.283 54.669 54.840 -0.756 0.000 0.824 73 L CB 1.857 42.961 42.059 -1.592 0.000 1.263 73 L HN 0.944 nan 8.230 nan 0.000 0.410 74 T N 6.094 120.458 114.554 -0.317 0.000 2.876 74 T HA 0.669 5.019 4.350 0.000 0.000 0.289 74 T C -0.574 173.932 174.700 -0.323 0.000 1.014 74 T CA -0.207 61.729 62.100 -0.274 0.000 0.986 74 T CB 1.264 70.021 68.868 -0.184 0.000 1.021 74 T HN 0.450 nan 8.240 nan 0.000 0.458 75 I N 2.582 122.923 120.570 -0.382 0.000 2.411 75 I HA 0.208 4.378 4.170 0.000 0.000 0.284 75 I C 1.430 177.357 176.117 -0.316 0.000 1.012 75 I CA -0.643 60.355 61.300 -0.504 0.000 1.119 75 I CB 1.981 39.579 38.000 -0.670 0.000 1.261 75 I HN 0.752 nan 8.210 nan 0.000 0.448 76 S N 2.732 118.280 115.700 -0.252 0.000 2.419 76 S HA -0.079 4.391 4.470 0.000 0.000 0.233 76 S C 0.883 175.398 174.600 -0.143 0.000 1.016 76 S CA 0.477 58.579 58.200 -0.163 0.000 0.974 76 S CB 0.010 63.138 63.200 -0.121 0.000 0.786 76 S HN 0.616 nan 8.310 nan 0.000 0.492 77 S N 0.362 115.960 115.700 -0.169 0.000 2.609 77 S HA 0.419 4.889 4.470 0.000 0.000 0.250 77 S C -1.051 173.461 174.600 -0.146 0.000 1.112 77 S CA -0.834 57.291 58.200 -0.125 0.000 1.102 77 S CB 0.646 63.796 63.200 -0.083 0.000 1.124 77 S HN 0.385 nan 8.310 nan 0.000 0.460 78 L N 4.927 126.067 121.223 -0.138 0.000 2.565 78 L HA 0.444 4.785 4.340 0.000 0.000 0.275 78 L C 0.368 177.202 176.870 -0.059 0.000 1.137 78 L CA 0.993 55.757 54.840 -0.127 0.000 0.915 78 L CB 0.070 42.065 42.059 -0.107 0.000 1.232 78 L HN 0.632 nan 8.230 nan 0.000 0.473 79 E N 3.147 123.315 120.200 -0.055 0.000 2.254 79 E HA 0.035 4.385 4.350 0.000 0.000 0.261 79 E C 0.441 177.040 176.600 -0.001 0.000 1.051 79 E CA -0.270 56.132 56.400 0.003 0.000 0.902 79 E CB 0.972 30.662 29.700 -0.016 0.000 1.168 79 E HN 0.680 nan 8.360 nan 0.000 0.423 80 Y N 1.027 121.330 120.300 0.004 0.000 2.207 80 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 80 Y C 1.570 177.492 175.900 0.037 0.000 1.156 80 Y CA 1.797 59.902 58.100 0.007 0.000 1.182 80 Y CB -0.474 37.980 38.460 -0.011 0.000 0.979 80 Y HN 0.460 nan 8.280 nan 0.000 0.521 81 E N 0.332 119.968 120.200 -0.941 0.000 2.267 81 E HA -0.218 4.132 4.350 0.000 0.000 0.197 81 E C 0.605 177.125 176.600 -0.134 0.000 0.998 81 E CA 1.452 57.486 56.400 -0.611 0.000 0.830 81 E CB -0.575 28.774 29.700 -0.585 0.000 0.751 81 E HN 0.623 nan 8.360 nan 0.000 0.491 82 D N 0.391 120.781 120.400 -0.016 0.000 2.363 82 D HA 0.010 4.650 4.640 0.000 0.000 0.226 82 D C 0.755 177.191 176.300 0.226 0.000 1.020 82 D CA 0.180 54.299 54.000 0.198 0.000 0.892 82 D CB -0.144 40.769 40.800 0.189 0.000 0.900 82 D HN 0.127 nan 8.370 nan 0.000 0.531 83 M N 1.157 120.829 119.600 0.120 0.000 2.238 83 M HA 0.348 4.829 4.480 0.000 0.000 0.350 83 M C 0.565 176.937 176.300 0.120 0.000 1.321 83 M CA 0.864 56.240 55.300 0.127 0.000 1.097 83 M CB 0.140 32.794 32.600 0.089 0.000 1.713 83 M HN 0.272 nan 8.290 nan 0.000 0.455 84 G N 5.055 113.943 108.800 0.145 0.000 2.368 84 G HA2 0.173 4.133 3.960 0.000 0.000 0.302 84 G HA3 0.173 4.133 3.960 0.000 0.000 0.302 84 G C -1.284 173.653 174.900 0.063 0.000 1.329 84 G CA -1.061 44.071 45.100 0.054 0.000 0.935 84 G HN 0.657 nan 8.290 nan 0.000 0.590 85 I N 0.062 120.609 120.570 -0.039 0.000 2.472 85 I HA 0.411 4.581 4.170 0.000 0.000 0.290 85 I C -0.728 175.284 176.117 -0.175 0.000 1.016 85 I CA -0.398 60.863 61.300 -0.065 0.000 1.348 85 I CB 1.015 38.924 38.000 -0.152 0.000 1.417 85 I HN 0.388 nan 8.210 nan 0.000 0.521 86 Y N 5.046 125.311 120.300 -0.060 0.000 2.326 86 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 86 Y C -0.577 175.427 175.900 0.174 0.000 0.962 86 Y CA -0.632 57.564 58.100 0.161 0.000 1.167 86 Y CB 1.234 39.810 38.460 0.194 0.000 1.148 86 Y HN 0.313 nan 8.280 nan 0.000 0.463 87 Y N 1.789 122.377 120.300 0.481 0.000 2.446 87 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 87 Y C 0.286 176.372 175.900 0.309 0.000 1.055 87 Y CA -1.346 57.007 58.100 0.421 0.000 1.101 87 Y CB 1.337 40.062 38.460 0.441 0.000 1.221 87 Y HN 0.671 nan 8.280 nan 0.000 0.460 88 c N 2.330 121.022 118.600 0.154 0.000 2.454 88 c HA 0.934 5.504 4.570 0.000 0.000 0.336 88 c C -0.668 173.347 174.090 -0.125 0.000 1.189 88 c CA -1.254 54.813 56.329 -0.437 0.000 1.877 88 c CB 0.681 42.575 42.510 -1.027 0.000 2.348 88 c HN 0.934 nan 8.230 nan 0.000 0.508 89 L N 1.948 122.999 121.223 -0.286 0.000 2.445 89 L HA 0.661 5.001 4.340 0.000 0.000 0.262 89 L C -1.012 175.681 176.870 -0.296 0.000 0.974 89 L CA -0.261 54.415 54.840 -0.273 0.000 0.822 89 L CB 2.186 44.066 42.059 -0.299 0.000 1.339 89 L HN 0.975 nan 8.230 nan 0.000 0.409 90 Q N 2.693 122.330 119.800 -0.271 0.000 2.322 90 Q HA 0.381 4.722 4.340 0.000 0.000 0.265 90 Q C -1.262 174.554 176.000 -0.307 0.000 0.985 90 Q CA -0.314 55.306 55.803 -0.305 0.000 0.849 90 Q CB 1.271 29.868 28.738 -0.235 0.000 1.274 90 Q HN 0.621 nan 8.270 nan 0.000 0.449 91 Y N -0.107 119.872 120.300 -0.536 0.000 2.734 91 Y HA 0.465 5.015 4.550 0.000 0.000 0.278 91 Y C 0.061 175.615 175.900 -0.576 0.000 1.108 91 Y CA -0.960 56.545 58.100 -0.992 0.000 1.211 91 Y CB 0.279 37.897 38.460 -1.404 0.000 1.182 91 Y HN 0.748 nan 8.280 nan 0.000 0.547 92 D N 1.210 121.391 120.400 -0.364 0.000 2.333 92 D HA 0.006 4.646 4.640 0.000 0.000 0.208 92 D C 0.381 176.595 176.300 -0.143 0.000 0.984 92 D CA 0.580 54.450 54.000 -0.217 0.000 0.873 92 D CB 0.567 41.339 40.800 -0.046 0.000 0.935 92 D HN 0.665 nan 8.370 nan 0.000 0.521 93 E N -1.142 118.983 120.200 -0.125 0.000 2.372 93 E HA 0.237 4.587 4.350 0.000 0.000 0.279 93 E C -1.461 175.091 176.600 -0.080 0.000 0.946 93 E CA -0.846 55.502 56.400 -0.088 0.000 0.769 93 E CB 0.622 30.320 29.700 -0.003 0.000 1.230 93 E HN -0.157 nan 8.360 nan 0.000 0.442 94 F N 2.545 122.532 119.950 0.062 0.000 2.385 94 F HA 0.429 4.956 4.527 0.000 0.000 0.336 94 F C -1.644 174.148 175.800 -0.012 0.000 1.100 94 F CA -1.742 56.236 58.000 -0.036 0.000 1.116 94 F CB 0.864 39.788 39.000 -0.126 0.000 1.166 94 F HN 0.306 nan 8.300 nan 0.000 0.511 95 P HA 0.129 nan 4.420 nan 0.000 0.284 95 P C -1.213 176.188 177.300 0.169 0.000 1.253 95 P CA -0.420 62.781 63.100 0.167 0.000 0.800 95 P CB 0.451 32.210 31.700 0.098 0.000 0.961 96 Y N 0.997 121.338 120.300 0.068 0.000 2.717 96 Y HA 0.124 4.675 4.550 0.000 0.000 0.330 96 Y C 1.610 177.464 175.900 -0.077 0.000 1.217 96 Y CA -0.003 58.056 58.100 -0.069 0.000 1.506 96 Y CB -0.726 37.681 38.460 -0.089 0.000 1.268 96 Y HN 0.334 nan 8.280 nan 0.000 0.561 97 T N 0.547 115.129 114.554 0.047 0.000 2.932 97 T HA 0.756 5.106 4.350 0.000 0.000 0.289 97 T C -0.698 173.948 174.700 -0.090 0.000 1.039 97 T CA -0.863 61.255 62.100 0.030 0.000 1.024 97 T CB 1.565 70.475 68.868 0.069 0.000 1.090 97 T HN 0.192 nan 8.240 nan 0.000 0.496 98 F N -0.119 119.878 119.950 0.077 0.000 2.497 98 F HA 0.704 5.231 4.527 0.000 0.000 0.331 98 F C 1.144 177.006 175.800 0.103 0.000 1.060 98 F CA -0.369 57.687 58.000 0.093 0.000 0.989 98 F CB 1.630 40.674 39.000 0.074 0.000 1.245 98 F HN 0.974 nan 8.300 nan 0.000 0.486 99 G N -0.174 108.859 108.800 0.389 0.000 2.502 99 G HA2 0.323 4.283 3.960 0.000 0.000 0.305 99 G HA3 0.323 4.283 3.960 0.000 0.000 0.305 99 G C 0.244 175.348 174.900 0.341 0.000 1.190 99 G CA -0.482 44.776 45.100 0.264 0.000 0.933 99 G HN 0.595 nan 8.290 nan 0.000 0.503 100 S N -0.791 115.045 115.700 0.228 0.000 2.561 100 S HA 0.333 4.803 4.470 0.000 0.000 0.225 100 S C 1.157 175.838 174.600 0.135 0.000 0.977 100 S CA 0.943 59.266 58.200 0.204 0.000 0.926 100 S CB -0.570 62.708 63.200 0.130 0.000 0.769 100 S HN 1.824 nan 8.310 nan 0.000 0.533 101 G N 0.423 109.256 108.800 0.055 0.000 2.719 101 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 101 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 101 G C -0.628 174.208 174.900 -0.107 0.000 1.201 101 G CA -0.727 44.207 45.100 -0.276 0.000 0.768 101 G HN 0.172 nan 8.290 nan 0.000 0.629 102 T N 1.774 116.290 114.554 -0.063 0.000 2.840 102 T HA 0.555 4.905 4.350 0.000 0.000 0.287 102 T C 0.267 174.976 174.700 0.016 0.000 0.991 102 T CA -0.509 61.595 62.100 0.007 0.000 0.964 102 T CB 1.594 70.499 68.868 0.063 0.000 0.954 102 T HN 0.819 nan 8.240 nan 0.000 0.438 103 K N 3.084 123.469 120.400 -0.025 0.000 2.205 103 K HA 0.567 4.887 4.320 0.000 0.000 0.279 103 K C -1.045 175.527 176.600 -0.046 0.000 1.027 103 K CA -0.693 55.591 56.287 -0.005 0.000 0.932 103 K CB 0.525 33.009 32.500 -0.027 0.000 1.032 103 K HN 0.280 nan 8.250 nan 0.000 0.466 104 L N 4.947 126.191 121.223 0.036 0.000 2.294 104 L HA 0.351 4.691 4.340 0.000 0.000 0.283 104 L C -1.006 175.857 176.870 -0.012 0.000 1.015 104 L CA 0.032 54.851 54.840 -0.034 0.000 0.831 104 L CB 1.072 43.137 42.059 0.011 0.000 1.217 104 L HN 0.810 nan 8.230 nan 0.000 0.420 105 E N 5.513 125.657 120.200 -0.093 0.000 2.222 105 E HA 0.508 4.858 4.350 0.000 0.000 0.267 105 E C -0.723 175.943 176.600 0.110 0.000 0.963 105 E CA -0.944 55.480 56.400 0.040 0.000 0.837 105 E CB 2.500 32.265 29.700 0.109 0.000 1.183 105 E HN 0.482 nan 8.360 nan 0.000 0.403 106 I N -1.314 119.344 120.570 0.146 0.000 2.359 106 I HA 0.403 4.573 4.170 0.000 0.000 0.294 106 I C -0.190 176.026 176.117 0.165 0.000 0.987 106 I CA -0.824 60.545 61.300 0.114 0.000 1.225 106 I CB 1.102 39.124 38.000 0.038 0.000 1.366 106 I HN 0.368 nan 8.210 nan 0.000 0.466 107 K N 7.031 127.516 120.400 0.141 0.000 2.227 107 K HA 0.470 4.790 4.320 0.000 0.000 0.280 107 K C -0.804 175.745 176.600 -0.084 0.000 1.041 107 K CA -0.447 55.927 56.287 0.144 0.000 0.905 107 K CB 1.494 34.089 32.500 0.158 0.000 1.068 107 K HN 0.842 nan 8.250 nan 0.000 0.470 108 R N 0.934 121.206 120.500 -0.380 0.000 2.947 108 R HA 0.263 4.603 4.340 0.000 0.000 0.253 108 R C -0.675 175.434 176.300 -0.319 0.000 1.208 108 R CA -0.625 55.233 56.100 -0.404 0.000 1.012 108 R CB 1.404 31.381 30.300 -0.538 0.000 1.267 108 R HN 0.808 nan 8.270 nan 0.000 0.473 109 T N -0.934 113.510 114.554 -0.184 0.000 2.856 109 T HA 0.207 4.557 4.350 0.000 0.000 0.306 109 T C 0.272 175.009 174.700 0.061 0.000 1.062 109 T CA -0.644 61.436 62.100 -0.033 0.000 1.083 109 T CB 0.766 69.625 68.868 -0.014 0.000 0.984 109 T HN 0.150 nan 8.240 nan 0.000 0.542 110 V N 2.143 122.173 119.914 0.193 0.000 2.637 110 V HA 0.535 4.655 4.120 0.000 0.000 0.296 110 V C 0.738 176.991 176.094 0.265 0.000 1.046 110 V CA -0.030 62.468 62.300 0.330 0.000 1.066 110 V CB 0.371 32.336 31.823 0.236 0.000 0.968 110 V HN 1.269 nan 8.190 nan 0.000 0.483 111 A N 4.419 127.455 122.820 0.360 0.000 2.386 111 A HA 0.890 5.210 4.320 0.000 0.000 0.311 111 A C -0.157 177.604 177.584 0.295 0.000 1.068 111 A CA -0.374 51.822 52.037 0.265 0.000 0.743 111 A CB 1.564 20.695 19.000 0.219 0.000 1.258 111 A HN 1.222 nan 8.150 nan 0.000 0.429 112 A N 3.040 125.977 122.820 0.194 0.000 2.331 112 A HA 0.716 5.036 4.320 0.000 0.000 0.283 112 A C -2.441 175.177 177.584 0.057 0.000 1.142 112 A CA -1.611 50.506 52.037 0.134 0.000 0.812 112 A CB -0.057 19.003 19.000 0.100 0.000 1.074 112 A HN 0.555 nan 8.150 nan 0.000 0.497 113 P HA 0.131 nan 4.420 nan 0.000 0.277 113 P C -0.413 176.840 177.300 -0.078 0.000 1.354 113 P CA -0.041 62.997 63.100 -0.104 0.000 0.891 113 P CB 0.200 31.533 31.700 -0.612 0.000 1.058 114 S N 2.526 118.239 115.700 0.021 0.000 2.544 114 S HA 0.168 4.639 4.470 0.000 0.000 0.290 114 S C 0.746 175.261 174.600 -0.142 0.000 1.276 114 S CA -0.545 57.607 58.200 -0.079 0.000 1.075 114 S CB 0.183 63.411 63.200 0.047 0.000 0.849 114 S HN 0.267 nan 8.310 nan 0.000 0.494 115 V N 3.402 123.094 119.914 -0.370 0.000 2.732 115 V HA 0.687 4.807 4.120 0.000 0.000 0.310 115 V C -0.548 175.169 176.094 -0.629 0.000 1.053 115 V CA -0.663 61.457 62.300 -0.301 0.000 0.957 115 V CB 1.006 32.680 31.823 -0.248 0.000 1.018 115 V HN 0.807 nan 8.190 nan 0.000 0.452 116 F N 2.658 122.508 119.950 -0.166 0.000 2.619 116 F HA 0.697 5.224 4.527 0.000 0.000 0.308 116 F C -0.471 175.071 175.800 -0.430 0.000 1.097 116 F CA -0.535 57.291 58.000 -0.290 0.000 0.953 116 F CB 1.918 40.731 39.000 -0.312 0.000 1.287 116 F HN 0.335 nan 8.300 nan 0.000 0.446 117 I N 1.829 122.197 120.570 -0.337 0.000 2.689 117 I HA 0.735 4.905 4.170 0.000 0.000 0.299 117 I C -1.874 173.958 176.117 -0.474 0.000 1.059 117 I CA -0.522 60.638 61.300 -0.233 0.000 1.055 117 I CB 1.490 39.558 38.000 0.114 0.000 1.243 117 I HN 0.407 nan 8.210 nan 0.000 0.425 118 F N 6.776 126.881 119.950 0.259 0.000 2.569 118 F HA 0.643 5.170 4.527 0.000 0.000 0.312 118 F C -2.442 173.367 175.800 0.016 0.000 1.109 118 F CA -2.139 55.907 58.000 0.078 0.000 0.919 118 F CB 1.666 40.703 39.000 0.062 0.000 1.211 118 F HN 0.216 nan 8.300 nan 0.000 0.446 119 P HA 0.390 nan 4.420 nan 0.000 0.285 119 P C -2.812 174.413 177.300 -0.126 0.000 1.269 119 P CA -2.133 60.785 63.100 -0.303 0.000 0.844 119 P CB 0.789 32.012 31.700 -0.795 0.000 1.094 120 P HA -0.030 nan 4.420 nan 0.000 0.264 120 P C 0.479 177.683 177.300 -0.159 0.000 1.179 120 P CA 0.540 63.488 63.100 -0.254 0.000 0.763 120 P CB 0.061 31.439 31.700 -0.536 0.000 0.806 121 S N 1.545 117.169 115.700 -0.127 0.000 2.614 121 S HA 0.067 4.537 4.470 0.000 0.000 0.265 121 S C 1.146 175.699 174.600 -0.077 0.000 1.303 121 S CA -0.224 57.919 58.200 -0.094 0.000 1.000 121 S CB 0.448 63.594 63.200 -0.090 0.000 0.935 121 S HN 0.542 nan 8.310 nan 0.000 0.551 122 D N 1.600 121.967 120.400 -0.054 0.000 2.087 122 D HA -0.238 4.402 4.640 0.000 0.000 0.192 122 D C 1.472 177.750 176.300 -0.037 0.000 0.993 122 D CA 1.719 55.699 54.000 -0.034 0.000 0.828 122 D CB -0.742 40.043 40.800 -0.024 0.000 0.968 122 D HN 0.819 nan 8.370 nan 0.000 0.448 123 E N 0.835 121.009 120.200 -0.042 0.000 2.085 123 E HA -0.235 4.115 4.350 0.000 0.000 0.194 123 E C 2.245 178.817 176.600 -0.046 0.000 0.994 123 E CA 1.050 57.426 56.400 -0.040 0.000 0.801 123 E CB -0.296 29.379 29.700 -0.041 0.000 0.743 123 E HN 0.369 nan 8.360 nan 0.000 0.453 124 Q N 0.603 120.365 119.800 -0.063 0.000 2.515 124 Q HA -0.172 4.168 4.340 0.000 0.000 0.215 124 Q C 1.992 177.948 176.000 -0.072 0.000 0.983 124 Q CA 0.451 56.210 55.803 -0.074 0.000 0.905 124 Q CB -0.014 28.663 28.738 -0.101 0.000 0.961 124 Q HN 0.274 nan 8.270 nan 0.000 0.503 125 L N 0.449 121.637 121.223 -0.058 0.000 2.093 125 L HA -0.136 4.204 4.340 0.000 0.000 0.208 125 L C 1.709 178.565 176.870 -0.023 0.000 1.085 125 L CA 1.748 56.565 54.840 -0.038 0.000 0.755 125 L CB -0.226 41.825 42.059 -0.013 0.000 0.904 125 L HN 0.008 nan 8.230 nan 0.000 0.435 126 K N 0.258 120.645 120.400 -0.021 0.000 2.127 126 K HA -0.155 4.165 4.320 0.000 0.000 0.208 126 K C 1.189 177.780 176.600 -0.016 0.000 1.047 126 K CA 1.277 57.555 56.287 -0.015 0.000 0.927 126 K CB -0.560 31.930 32.500 -0.017 0.000 0.716 126 K HN 0.668 nan 8.250 nan 0.000 0.450 127 S N -0.790 114.895 115.700 -0.025 0.000 2.669 127 S HA 0.256 4.726 4.470 0.000 0.000 0.270 127 S C 0.941 175.528 174.600 -0.022 0.000 1.225 127 S CA -0.485 57.700 58.200 -0.025 0.000 0.991 127 S CB 1.718 64.897 63.200 -0.034 0.000 0.987 127 S HN 0.203 nan 8.310 nan 0.000 0.552 128 G N 0.578 109.368 108.800 -0.017 0.000 3.440 128 G HA2 0.394 4.354 3.960 0.000 0.000 0.263 128 G HA3 0.394 4.354 3.960 0.000 0.000 0.263 128 G C -0.141 174.747 174.900 -0.019 0.000 1.236 128 G CA -0.356 44.739 45.100 -0.008 0.000 0.927 128 G HN 0.723 nan 8.290 nan 0.000 0.530 129 T N 0.211 114.739 114.554 -0.044 0.000 2.885 129 T HA 0.699 5.049 4.350 0.000 0.000 0.285 129 T C -0.415 174.209 174.700 -0.127 0.000 1.019 129 T CA -0.372 61.687 62.100 -0.069 0.000 1.010 129 T CB 2.259 71.088 68.868 -0.066 0.000 1.022 129 T HN 0.284 nan 8.240 nan 0.000 0.466 130 A N 1.593 124.312 122.820 -0.169 0.000 2.353 130 A HA 0.724 5.044 4.320 0.000 0.000 0.299 130 A C -0.332 177.086 177.584 -0.275 0.000 1.089 130 A CA -0.706 51.139 52.037 -0.320 0.000 0.736 130 A CB 1.289 20.002 19.000 -0.478 0.000 1.195 130 A HN 0.618 nan 8.150 nan 0.000 0.447 131 S N 1.343 116.884 115.700 -0.265 0.000 2.640 131 S HA 0.526 4.996 4.470 0.000 0.000 0.320 131 S C -0.445 174.042 174.600 -0.189 0.000 1.097 131 S CA -0.378 57.700 58.200 -0.203 0.000 1.092 131 S CB 1.046 64.170 63.200 -0.127 0.000 0.988 131 S HN 0.674 nan 8.310 nan 0.000 0.470 132 V N 4.267 124.036 119.914 -0.243 0.000 2.427 132 V HA 0.550 4.670 4.120 0.000 0.000 0.286 132 V C -0.056 176.044 176.094 0.009 0.000 1.034 132 V CA -0.723 61.505 62.300 -0.120 0.000 0.893 132 V CB 1.387 33.065 31.823 -0.242 0.000 0.982 132 V HN 0.572 nan 8.190 nan 0.000 0.452 133 V N 3.616 123.713 119.914 0.305 0.000 2.513 133 V HA 0.439 4.559 4.120 0.000 0.000 0.299 133 V C -0.104 176.327 176.094 0.563 0.000 1.035 133 V CA -0.443 62.119 62.300 0.438 0.000 0.889 133 V CB 1.788 33.842 31.823 0.385 0.000 0.988 133 V HN 1.038 nan 8.190 nan 0.000 0.440 134 c N 6.400 125.315 118.600 0.526 0.000 2.417 134 c HA 0.688 5.258 4.570 0.000 0.000 0.324 134 c C -0.617 173.584 174.090 0.186 0.000 1.240 134 c CA -0.567 55.903 56.329 0.235 0.000 1.632 134 c CB 0.628 43.124 42.510 -0.022 0.000 2.241 134 c HN 0.898 nan 8.230 nan 0.000 0.499 135 L N 6.536 127.841 121.223 0.138 0.000 2.343 135 L HA 0.605 4.945 4.340 0.000 0.000 0.278 135 L C -1.573 175.422 176.870 0.208 0.000 0.996 135 L CA -0.432 54.533 54.840 0.209 0.000 0.831 135 L CB 1.384 43.605 42.059 0.270 0.000 1.232 135 L HN 0.631 nan 8.230 nan 0.000 0.413 136 L N 5.405 126.716 121.223 0.147 0.000 2.276 136 L HA 0.423 4.763 4.340 0.000 0.000 0.286 136 L C 0.072 177.126 176.870 0.307 0.000 1.024 136 L CA 0.138 55.010 54.840 0.054 0.000 0.826 136 L CB 1.150 43.032 42.059 -0.296 0.000 1.211 136 L HN 0.548 nan 8.230 nan 0.000 0.422 137 N N 2.319 121.225 118.700 0.343 0.000 2.399 137 N HA 0.276 5.016 4.740 0.000 0.000 0.295 137 N C -0.478 175.251 175.510 0.366 0.000 1.048 137 N CA -0.611 52.657 53.050 0.363 0.000 0.886 137 N CB 0.595 39.276 38.487 0.323 0.000 1.185 137 N HN 0.503 nan 8.380 nan 0.000 0.487 138 N N 1.980 120.838 118.700 0.263 0.000 2.650 138 N HA -0.227 4.513 4.740 0.000 0.000 0.272 138 N C -1.518 174.117 175.510 0.209 0.000 1.058 138 N CA 1.080 54.218 53.050 0.147 0.000 0.765 138 N CB -1.183 37.368 38.487 0.106 0.000 0.902 138 N HN 0.429 nan 8.380 nan 0.000 0.551 139 F N -1.214 118.786 119.950 0.082 0.000 2.598 139 F HA 0.837 5.364 4.527 0.000 0.000 0.327 139 F C -0.494 175.451 175.800 0.241 0.000 1.057 139 F CA -1.512 56.513 58.000 0.042 0.000 0.957 139 F CB 1.418 40.279 39.000 -0.232 0.000 1.278 139 F HN 0.052 nan 8.300 nan 0.000 0.484 140 Y N 1.460 121.916 120.300 0.260 0.000 2.480 140 Y HA 0.571 5.121 4.550 0.000 0.000 0.329 140 Y C -3.096 173.081 175.900 0.462 0.000 1.127 140 Y CA -2.346 55.935 58.100 0.302 0.000 1.037 140 Y CB 2.368 40.924 38.460 0.160 0.000 1.320 140 Y HN 0.455 nan 8.280 nan 0.000 0.446 141 P HA 0.224 nan 4.420 nan 0.000 0.286 141 P C -0.023 177.261 177.300 -0.027 0.000 1.293 141 P CA -0.041 62.679 63.100 -0.634 0.000 0.770 141 P CB 0.710 32.085 31.700 -0.542 0.000 1.206 142 R N -0.366 119.951 120.500 -0.305 0.000 2.115 142 R HA -0.054 4.286 4.340 0.000 0.000 0.230 142 R C 0.153 176.473 176.300 0.033 0.000 1.111 142 R CA 1.354 57.199 56.100 -0.425 0.000 0.976 142 R CB -1.340 28.321 30.300 -1.065 0.000 0.870 142 R HN 0.256 nan 8.270 nan 0.000 0.445 143 E N 0.976 121.179 120.200 0.006 0.000 2.463 143 E HA 0.259 4.609 4.350 0.000 0.000 0.248 143 E C -0.988 175.709 176.600 0.162 0.000 1.106 143 E CA 0.926 57.352 56.400 0.043 0.000 0.946 143 E CB 0.896 30.579 29.700 -0.028 0.000 0.971 143 E HN 0.512 nan 8.360 nan 0.000 0.478 144 A N 3.849 126.746 122.820 0.128 0.000 2.520 144 A HA 0.564 4.884 4.320 0.000 0.000 0.298 144 A C -0.861 176.720 177.584 -0.005 0.000 1.051 144 A CA -0.868 51.215 52.037 0.077 0.000 0.690 144 A CB 1.557 20.503 19.000 -0.089 0.000 1.281 144 A HN 0.328 nan 8.150 nan 0.000 0.402 145 K N 0.977 121.355 120.400 -0.037 0.000 2.164 145 K HA 0.727 5.047 4.320 0.000 0.000 0.258 145 K C -1.630 174.915 176.600 -0.091 0.000 0.951 145 K CA -0.443 55.815 56.287 -0.048 0.000 0.844 145 K CB 1.886 34.361 32.500 -0.041 0.000 1.099 145 K HN 0.517 nan 8.250 nan 0.000 0.435 146 V N 3.926 123.788 119.914 -0.086 0.000 2.577 146 V HA 0.221 4.341 4.120 0.000 0.000 0.294 146 V C -1.013 175.000 176.094 -0.136 0.000 1.052 146 V CA -0.901 61.306 62.300 -0.154 0.000 0.891 146 V CB 1.720 33.446 31.823 -0.161 0.000 1.017 146 V HN 0.775 nan 8.190 nan 0.000 0.436 147 Q N 2.580 122.275 119.800 -0.175 0.000 2.257 147 Q HA 0.586 4.927 4.340 0.000 0.000 0.262 147 Q C -1.428 174.466 176.000 -0.177 0.000 0.997 147 Q CA -0.339 55.411 55.803 -0.089 0.000 0.873 147 Q CB 2.664 31.372 28.738 -0.050 0.000 1.312 147 Q HN 0.698 nan 8.270 nan 0.000 0.450 148 W N 1.601 122.898 121.300 -0.004 0.000 2.475 148 W HA 0.418 5.078 4.660 0.000 0.000 0.317 148 W C -0.507 176.002 176.519 -0.016 0.000 1.046 148 W CA -0.615 56.733 57.345 0.004 0.000 1.215 148 W CB 1.387 30.865 29.460 0.029 0.000 1.335 148 W HN 0.142 nan 8.180 nan 0.000 0.471 149 K N 3.731 124.269 120.400 0.231 0.000 2.358 149 K HA 0.521 4.841 4.320 0.000 0.000 0.260 149 K C -1.188 175.433 176.600 0.034 0.000 0.956 149 K CA -1.004 55.332 56.287 0.081 0.000 0.834 149 K CB 2.313 34.807 32.500 -0.010 0.000 1.102 149 K HN 0.185 nan 8.250 nan 0.000 0.431 150 V N 3.599 123.472 119.914 -0.069 0.000 2.275 150 V HA 0.073 4.194 4.120 0.000 0.000 0.272 150 V C -0.283 175.621 176.094 -0.317 0.000 1.028 150 V CA -0.484 61.650 62.300 -0.277 0.000 0.810 150 V CB 0.450 32.097 31.823 -0.293 0.000 1.043 150 V HN 0.816 nan 8.190 nan 0.000 0.453 151 D N 4.510 124.735 120.400 -0.291 0.000 2.746 151 D HA -0.183 4.457 4.640 0.000 0.000 0.236 151 D C 0.956 177.188 176.300 -0.113 0.000 1.129 151 D CA 1.123 55.019 54.000 -0.173 0.000 0.691 151 D CB -0.867 39.881 40.800 -0.087 0.000 1.077 151 D HN 0.806 nan 8.370 nan 0.000 0.432 152 N N -2.912 115.723 118.700 -0.107 0.000 2.967 152 N HA -0.219 4.521 4.740 0.000 0.000 0.218 152 N C 0.249 175.724 175.510 -0.058 0.000 0.870 152 N CA 1.427 54.435 53.050 -0.070 0.000 1.030 152 N CB -1.340 37.114 38.487 -0.054 0.000 1.027 152 N HN 0.617 nan 8.380 nan 0.000 0.603 153 A N 0.935 123.708 122.820 -0.079 0.000 2.444 153 A HA 0.432 4.752 4.320 0.000 0.000 0.273 153 A C 0.619 178.182 177.584 -0.035 0.000 1.136 153 A CA -0.227 51.771 52.037 -0.064 0.000 0.799 153 A CB 0.020 18.957 19.000 -0.105 0.000 1.081 153 A HN 0.380 nan 8.150 nan 0.000 0.509 154 L N 3.580 124.796 121.223 -0.011 0.000 2.485 154 L HA 0.133 4.473 4.340 0.000 0.000 0.279 154 L C 0.123 177.013 176.870 0.034 0.000 1.124 154 L CA -0.410 54.441 54.840 0.018 0.000 0.888 154 L CB 0.263 42.329 42.059 0.011 0.000 1.217 154 L HN 0.650 nan 8.230 nan 0.000 0.464 155 Q N 3.279 123.124 119.800 0.074 0.000 2.421 155 Q HA 0.258 4.598 4.340 0.000 0.000 0.255 155 Q C -0.342 175.706 176.000 0.080 0.000 1.013 155 Q CA 0.141 55.989 55.803 0.075 0.000 0.895 155 Q CB 1.486 30.295 28.738 0.119 0.000 1.271 155 Q HN 0.721 nan 8.270 nan 0.000 0.460 156 S N -0.817 114.913 115.700 0.051 0.000 2.566 156 S HA 0.541 5.011 4.470 0.000 0.000 0.273 156 S C 0.297 174.917 174.600 0.034 0.000 1.157 156 S CA 0.432 58.661 58.200 0.049 0.000 0.938 156 S CB 0.968 64.190 63.200 0.037 0.000 1.087 156 S HN 0.899 nan 8.310 nan 0.000 0.474 157 G N 3.998 112.821 108.800 0.037 0.000 2.205 157 G HA2 -0.271 3.690 3.960 0.000 0.000 0.261 157 G HA3 -0.271 3.690 3.960 0.000 0.000 0.261 157 G C 0.303 175.211 174.900 0.013 0.000 0.980 157 G CA 0.610 45.725 45.100 0.025 0.000 0.632 157 G HN 1.238 nan 8.290 nan 0.000 0.533 158 N N 0.336 119.038 118.700 0.003 0.000 2.234 158 N HA 0.292 5.033 4.740 0.000 0.000 0.227 158 N C 0.396 175.865 175.510 -0.067 0.000 1.151 158 N CA 0.685 53.715 53.050 -0.033 0.000 0.865 158 N CB 0.313 38.771 38.487 -0.049 0.000 1.066 158 N HN 0.885 nan 8.380 nan 0.000 0.515 159 S N -0.652 115.041 115.700 -0.011 0.000 2.532 159 S HA 0.560 5.030 4.470 0.000 0.000 0.301 159 S C -0.647 173.990 174.600 0.061 0.000 1.083 159 S CA -0.709 57.499 58.200 0.014 0.000 1.025 159 S CB 2.377 65.681 63.200 0.173 0.000 1.056 159 S HN 0.142 nan 8.310 nan 0.000 0.494 160 Q N 0.992 120.837 119.800 0.074 0.000 2.304 160 Q HA 0.414 4.754 4.340 0.000 0.000 0.270 160 Q C -1.027 175.042 176.000 0.115 0.000 1.035 160 Q CA -0.493 55.356 55.803 0.078 0.000 0.781 160 Q CB 2.370 31.135 28.738 0.045 0.000 1.261 160 Q HN 0.747 nan 8.270 nan 0.000 0.444 161 E N 0.689 120.954 120.200 0.109 0.000 2.232 161 E HA 0.617 4.967 4.350 0.000 0.000 0.265 161 E C -0.977 175.683 176.600 0.101 0.000 1.001 161 E CA -0.594 55.878 56.400 0.120 0.000 0.870 161 E CB 2.172 31.938 29.700 0.111 0.000 1.175 161 E HN 0.337 nan 8.360 nan 0.000 0.407 162 S N 0.729 116.496 115.700 0.112 0.000 2.584 162 S HA 0.335 4.805 4.470 0.000 0.000 0.280 162 S C -1.501 173.173 174.600 0.123 0.000 1.162 162 S CA -0.664 57.597 58.200 0.102 0.000 0.951 162 S CB 0.893 64.148 63.200 0.091 0.000 1.108 162 S HN 0.218 nan 8.310 nan 0.000 0.464 163 V N 3.822 123.806 119.914 0.117 0.000 2.715 163 V HA 0.722 4.842 4.120 0.000 0.000 0.310 163 V C 0.805 176.983 176.094 0.139 0.000 1.054 163 V CA -0.629 61.757 62.300 0.143 0.000 0.928 163 V CB 1.809 33.704 31.823 0.119 0.000 1.007 163 V HN 0.980 nan 8.190 nan 0.000 0.437 164 T N 0.159 114.808 114.554 0.158 0.000 2.902 164 T HA 0.512 4.862 4.350 0.000 0.000 0.280 164 T C -0.064 174.747 174.700 0.185 0.000 0.992 164 T CA -0.687 61.493 62.100 0.133 0.000 1.015 164 T CB 1.438 70.363 68.868 0.095 0.000 1.044 164 T HN 0.570 nan 8.240 nan 0.000 0.520 165 E N 0.853 121.128 120.200 0.126 0.000 2.376 165 E HA 0.111 4.461 4.350 0.000 0.000 0.254 165 E C 0.267 176.838 176.600 -0.049 0.000 1.213 165 E CA -0.298 56.173 56.400 0.118 0.000 0.945 165 E CB 0.314 30.062 29.700 0.080 0.000 1.057 165 E HN 0.664 nan 8.360 nan 0.000 0.479 166 Q N 1.538 121.207 119.800 -0.220 0.000 2.242 166 Q HA -0.047 4.293 4.340 0.000 0.000 0.284 166 Q C 0.069 175.968 176.000 -0.168 0.000 1.130 166 Q CA 0.310 55.871 55.803 -0.404 0.000 0.940 166 Q CB 0.151 28.684 28.738 -0.342 0.000 1.146 166 Q HN 0.291 nan 8.270 nan 0.000 0.388 167 D N 1.479 121.785 120.400 -0.156 0.000 2.488 167 D HA -0.055 4.586 4.640 0.000 0.000 0.238 167 D C 0.287 176.555 176.300 -0.053 0.000 1.138 167 D CA 0.183 54.139 54.000 -0.072 0.000 0.873 167 D CB 0.934 41.694 40.800 -0.067 0.000 1.183 167 D HN 0.503 nan 8.370 nan 0.000 0.458 168 S N 3.187 118.889 115.700 0.003 0.000 2.555 168 S HA -0.129 4.341 4.470 0.000 0.000 0.230 168 S C 1.535 176.003 174.600 -0.220 0.000 0.978 168 S CA 0.383 58.613 58.200 0.050 0.000 0.934 168 S CB 0.233 63.578 63.200 0.241 0.000 0.766 168 S HN 0.493 nan 8.310 nan 0.000 0.533 169 K N 2.500 122.799 120.400 -0.169 0.000 2.044 169 K HA -0.094 4.226 4.320 0.000 0.000 0.204 169 K C 0.766 177.238 176.600 -0.214 0.000 1.049 169 K CA 1.807 57.968 56.287 -0.209 0.000 0.945 169 K CB 0.037 32.468 32.500 -0.114 0.000 0.724 169 K HN 0.454 nan 8.250 nan 0.000 0.440 170 D N -2.625 117.683 120.400 -0.154 0.000 2.525 170 D HA 0.183 4.823 4.640 0.000 0.000 0.231 170 D C -0.420 175.794 176.300 -0.143 0.000 1.216 170 D CA -0.073 53.845 54.000 -0.137 0.000 0.813 170 D CB 0.485 41.230 40.800 -0.092 0.000 1.108 170 D HN -0.004 nan 8.370 nan 0.000 0.524 171 S N -0.412 115.206 115.700 -0.138 0.000 3.586 171 S HA -0.157 4.314 4.470 0.000 0.000 0.309 171 S C 0.384 174.850 174.600 -0.223 0.000 1.195 171 S CA 0.956 59.063 58.200 -0.154 0.000 0.895 171 S CB -2.122 60.997 63.200 -0.135 0.000 0.983 171 S HN 0.831 nan 8.310 nan 0.000 0.563 172 T N -1.156 113.273 114.554 -0.208 0.000 2.944 172 T HA 0.765 5.115 4.350 0.000 0.000 0.284 172 T C -0.204 174.257 174.700 -0.399 0.000 1.010 172 T CA -0.625 61.352 62.100 -0.205 0.000 1.025 172 T CB 1.040 69.861 68.868 -0.079 0.000 1.079 172 T HN 0.144 nan 8.240 nan 0.000 0.516 173 Y N -0.242 119.860 120.300 -0.331 0.000 2.488 173 Y HA 0.655 5.205 4.550 0.000 0.000 0.325 173 Y C 0.754 176.305 175.900 -0.582 0.000 1.204 173 Y CA -0.691 57.117 58.100 -0.487 0.000 1.229 173 Y CB 2.128 40.160 38.460 -0.713 0.000 1.274 173 Y HN 0.760 nan 8.280 nan 0.000 0.493 174 S N 1.630 117.310 115.700 -0.033 0.000 2.546 174 S HA 0.714 5.185 4.470 0.000 0.000 0.274 174 S C -1.724 173.087 174.600 0.352 0.000 1.121 174 S CA -0.772 57.567 58.200 0.231 0.000 0.887 174 S CB 1.829 65.126 63.200 0.163 0.000 1.094 174 S HN 0.584 nan 8.310 nan 0.000 0.474 175 L N 1.940 123.446 121.223 0.471 0.000 2.424 175 L HA 0.900 5.240 4.340 0.000 0.000 0.258 175 L C -1.068 175.939 176.870 0.228 0.000 0.995 175 L CA -0.292 54.744 54.840 0.326 0.000 0.821 175 L CB 2.123 44.403 42.059 0.367 0.000 1.383 175 L HN 0.745 nan 8.230 nan 0.000 0.410 176 S N 1.814 117.628 115.700 0.190 0.000 2.557 176 S HA 0.692 5.162 4.470 0.000 0.000 0.291 176 S C -1.056 173.662 174.600 0.196 0.000 1.116 176 S CA -0.496 57.817 58.200 0.189 0.000 0.992 176 S CB 1.841 65.145 63.200 0.173 0.000 1.028 176 S HN 0.700 nan 8.310 nan 0.000 0.484 177 S N 2.176 118.028 115.700 0.254 0.000 2.519 177 S HA 0.734 5.204 4.470 0.000 0.000 0.309 177 S C -0.953 173.914 174.600 0.444 0.000 1.100 177 S CA -0.394 58.015 58.200 0.349 0.000 1.059 177 S CB 1.167 64.603 63.200 0.393 0.000 1.008 177 S HN 0.842 nan 8.310 nan 0.000 0.478 178 T N 4.888 119.605 114.554 0.271 0.000 2.812 178 T HA 0.468 4.818 4.350 0.000 0.000 0.282 178 T C -1.045 173.573 174.700 -0.137 0.000 0.990 178 T CA -0.443 61.715 62.100 0.095 0.000 0.960 178 T CB 1.147 70.049 68.868 0.057 0.000 0.948 178 T HN 0.469 nan 8.240 nan 0.000 0.438 179 L N 3.694 124.631 121.223 -0.477 0.000 2.282 179 L HA 0.686 5.026 4.340 0.000 0.000 0.288 179 L C -0.429 176.213 176.870 -0.379 0.000 1.033 179 L CA 0.216 54.658 54.840 -0.662 0.000 0.807 179 L CB 1.281 42.509 42.059 -1.385 0.000 1.209 179 L HN 0.637 nan 8.230 nan 0.000 0.423 180 T N 6.357 120.766 114.554 -0.241 0.000 2.841 180 T HA 0.800 5.150 4.350 0.000 0.000 0.285 180 T C -1.122 173.514 174.700 -0.107 0.000 0.991 180 T CA -0.363 61.641 62.100 -0.161 0.000 0.966 180 T CB 1.226 70.031 68.868 -0.106 0.000 0.962 180 T HN 0.436 nan 8.240 nan 0.000 0.438 181 L N 0.262 121.434 121.223 -0.085 0.000 2.568 181 L HA 0.761 5.101 4.340 0.000 0.000 0.257 181 L C 0.387 177.253 176.870 -0.008 0.000 1.024 181 L CA -1.303 53.525 54.840 -0.019 0.000 0.854 181 L CB 0.552 42.632 42.059 0.034 0.000 1.460 181 L HN 0.604 nan 8.230 nan 0.000 0.409 182 S N -0.648 115.068 115.700 0.027 0.000 2.587 182 S HA 0.151 4.622 4.470 0.000 0.000 0.260 182 S C 0.938 175.577 174.600 0.065 0.000 1.353 182 S CA 0.152 58.370 58.200 0.030 0.000 0.995 182 S CB 0.547 63.771 63.200 0.040 0.000 0.912 182 S HN 0.888 nan 8.310 nan 0.000 0.568 183 K N 0.627 121.059 120.400 0.053 0.000 2.026 183 K HA -0.129 4.191 4.320 0.000 0.000 0.208 183 K C 2.172 178.875 176.600 0.172 0.000 1.048 183 K CA 1.268 57.612 56.287 0.095 0.000 0.929 183 K CB -0.896 31.637 32.500 0.055 0.000 0.713 183 K HN 0.708 nan 8.250 nan 0.000 0.439 184 A N 2.163 125.051 122.820 0.114 0.000 1.834 184 A HA -0.225 4.095 4.320 0.000 0.000 0.216 184 A C 1.786 179.447 177.584 0.129 0.000 1.203 184 A CA 2.148 54.245 52.037 0.100 0.000 0.621 184 A CB -1.099 17.938 19.000 0.062 0.000 0.841 184 A HN 0.461 nan 8.150 nan 0.000 0.446 185 D N -1.825 118.656 120.400 0.135 0.000 2.254 185 D HA -0.208 4.432 4.640 0.000 0.000 0.201 185 D C 1.542 178.020 176.300 0.297 0.000 0.998 185 D CA 1.808 55.917 54.000 0.182 0.000 0.885 185 D CB -0.378 40.522 40.800 0.166 0.000 0.915 185 D HN 0.641 nan 8.370 nan 0.000 0.460 186 Y N 1.923 122.316 120.300 0.156 0.000 2.109 186 Y HA -0.151 4.399 4.550 0.000 0.000 0.285 186 Y C 2.084 178.144 175.900 0.267 0.000 1.131 186 Y CA 1.601 59.832 58.100 0.217 0.000 1.121 186 Y CB -0.182 38.329 38.460 0.085 0.000 0.987 186 Y HN -0.074 nan 8.280 nan 0.000 0.495 187 E N 0.446 120.694 120.200 0.079 0.000 2.160 187 E HA -0.251 4.099 4.350 0.000 0.000 0.195 187 E C 1.918 178.467 176.600 -0.085 0.000 0.991 187 E CA 1.491 57.860 56.400 -0.052 0.000 0.810 187 E CB -0.406 29.325 29.700 0.052 0.000 0.742 187 E HN 0.478 nan 8.360 nan 0.000 0.466 188 K N 0.004 120.356 120.400 -0.079 0.000 2.520 188 K HA -0.071 4.249 4.320 0.000 0.000 0.197 188 K C 0.655 176.946 176.600 -0.514 0.000 1.043 188 K CA 0.794 56.927 56.287 -0.257 0.000 0.944 188 K CB 0.012 32.345 32.500 -0.280 0.000 0.770 188 K HN 0.211 nan 8.250 nan 0.000 0.480 189 H N -1.545 117.471 119.070 -0.089 0.000 2.894 189 H HA 0.277 4.833 4.556 0.000 0.000 0.368 189 H C 0.418 175.591 175.328 -0.259 0.000 1.181 189 H CA -0.685 55.255 56.048 -0.180 0.000 1.146 189 H CB 1.867 31.493 29.762 -0.226 0.000 1.839 189 H HN -0.222 nan 8.280 nan 0.000 0.557 190 K N 0.599 120.895 120.400 -0.172 0.000 2.344 190 K HA 0.182 4.502 4.320 0.000 0.000 0.200 190 K C 0.282 176.712 176.600 -0.284 0.000 1.132 190 K CA 0.491 56.676 56.287 -0.170 0.000 0.935 190 K CB 0.842 33.290 32.500 -0.087 0.000 1.089 190 K HN 0.207 nan 8.250 nan 0.000 0.496 191 V N 2.141 121.809 119.914 -0.409 0.000 2.394 191 V HA 0.300 4.421 4.120 0.000 0.000 0.282 191 V C -0.973 174.672 176.094 -0.749 0.000 1.031 191 V CA -0.817 61.222 62.300 -0.434 0.000 0.881 191 V CB 0.584 32.264 31.823 -0.238 0.000 0.982 191 V HN 0.067 nan 8.190 nan 0.000 0.451 192 Y N 2.823 122.827 120.300 -0.494 0.000 2.388 192 Y HA 0.732 5.283 4.550 0.000 0.000 0.328 192 Y C 0.417 176.109 175.900 -0.346 0.000 0.963 192 Y CA -0.440 57.382 58.100 -0.464 0.000 1.240 192 Y CB 1.779 39.760 38.460 -0.799 0.000 1.118 192 Y HN 0.818 nan 8.280 nan 0.000 0.484 193 A N 1.999 124.815 122.820 -0.007 0.000 2.337 193 A HA 0.658 4.978 4.320 0.000 0.000 0.329 193 A C -1.070 176.435 177.584 -0.133 0.000 1.146 193 A CA -0.663 51.338 52.037 -0.060 0.000 0.800 193 A CB 0.900 19.846 19.000 -0.089 0.000 1.220 193 A HN 0.826 nan 8.150 nan 0.000 0.472 194 c N 2.669 121.076 118.600 -0.322 0.000 2.293 194 c HA 0.537 5.107 4.570 0.000 0.000 0.323 194 c C -0.294 173.551 174.090 -0.408 0.000 1.240 194 c CA -0.514 55.419 56.329 -0.660 0.000 1.497 194 c CB -0.327 41.682 42.510 -0.836 0.000 2.171 194 c HN 0.845 nan 8.230 nan 0.000 0.465 195 E N 3.800 123.785 120.200 -0.357 0.000 2.167 195 E HA 0.432 4.782 4.350 0.000 0.000 0.284 195 E C -1.031 175.432 176.600 -0.229 0.000 1.016 195 E CA -0.014 56.246 56.400 -0.233 0.000 0.817 195 E CB 1.800 31.404 29.700 -0.161 0.000 1.080 195 E HN 0.607 nan 8.360 nan 0.000 0.397 196 V N 3.380 123.177 119.914 -0.194 0.000 2.444 196 V HA 0.270 4.390 4.120 0.000 0.000 0.294 196 V C 0.188 176.209 176.094 -0.122 0.000 1.022 196 V CA -0.707 61.485 62.300 -0.180 0.000 0.850 196 V CB 1.763 33.456 31.823 -0.217 0.000 0.992 196 V HN 0.679 nan 8.190 nan 0.000 0.426 197 T N 2.795 117.294 114.554 -0.092 0.000 2.791 197 T HA 0.644 4.995 4.350 0.000 0.000 0.288 197 T C -1.034 173.668 174.700 0.003 0.000 0.999 197 T CA -0.416 61.655 62.100 -0.049 0.000 0.952 197 T CB 0.591 69.427 68.868 -0.053 0.000 0.938 197 T HN 0.860 nan 8.240 nan 0.000 0.444 198 H N 2.738 121.750 119.070 -0.096 0.000 2.771 198 H HA 0.324 4.881 4.556 0.000 0.000 0.361 198 H C 1.192 176.502 175.328 -0.031 0.000 1.108 198 H CA -0.529 55.475 56.048 -0.073 0.000 1.201 198 H CB 2.274 31.972 29.762 -0.106 0.000 1.681 198 H HN 0.739 nan 8.280 nan 0.000 0.534 199 Q N 2.664 122.148 119.800 -0.526 0.000 2.458 199 Q HA -0.086 4.254 4.340 0.000 0.000 0.215 199 Q C 0.707 176.600 176.000 -0.177 0.000 0.989 199 Q CA 1.766 57.375 55.803 -0.323 0.000 0.895 199 Q CB -0.041 28.504 28.738 -0.322 0.000 0.934 199 Q HN 0.727 nan 8.270 nan 0.000 0.475 200 G N 0.593 109.350 108.800 -0.071 0.000 3.189 200 G HA2 0.294 4.254 3.960 0.000 0.000 0.225 200 G HA3 0.294 4.254 3.960 0.000 0.000 0.225 200 G C -0.064 174.923 174.900 0.144 0.000 1.159 200 G CA -0.411 44.796 45.100 0.178 0.000 0.763 200 G HN 0.182 nan 8.290 nan 0.000 0.549 201 L N 0.892 122.168 121.223 0.088 0.000 2.346 201 L HA 0.267 4.607 4.340 0.000 0.000 0.276 201 L C 1.771 178.646 176.870 0.009 0.000 1.006 201 L CA -0.666 54.201 54.840 0.045 0.000 0.817 201 L CB 2.103 44.184 42.059 0.036 0.000 1.272 201 L HN 0.164 nan 8.230 nan 0.000 0.421 202 S N 0.891 116.592 115.700 0.002 0.000 2.370 202 S HA -0.091 4.379 4.470 0.000 0.000 0.226 202 S C 0.762 175.353 174.600 -0.016 0.000 1.033 202 S CA 0.901 59.096 58.200 -0.008 0.000 1.011 202 S CB -0.118 63.077 63.200 -0.008 0.000 0.852 202 S HN 0.753 nan 8.310 nan 0.000 0.457 203 S N 0.333 116.021 115.700 -0.020 0.000 2.570 203 S HA 0.641 5.111 4.470 0.000 0.000 0.270 203 S C -3.515 171.063 174.600 -0.036 0.000 1.149 203 S CA -1.561 56.622 58.200 -0.028 0.000 0.837 203 S CB 0.818 64.001 63.200 -0.029 0.000 1.124 203 S HN 0.070 nan 8.310 nan 0.000 0.465 204 P HA 0.166 nan 4.420 nan 0.000 0.261 204 P C -0.474 176.783 177.300 -0.071 0.000 1.183 204 P CA -0.190 62.875 63.100 -0.059 0.000 0.761 204 P CB 0.333 31.995 31.700 -0.062 0.000 0.785 205 V N 3.778 123.639 119.914 -0.088 0.000 2.439 205 V HA 0.489 4.609 4.120 0.000 0.000 0.282 205 V C -0.373 175.644 176.094 -0.129 0.000 1.039 205 V CA 0.207 62.445 62.300 -0.104 0.000 0.913 205 V CB 1.323 33.076 31.823 -0.117 0.000 0.983 205 V HN 0.485 nan 8.190 nan 0.000 0.460 206 T N 5.993 120.475 114.554 -0.119 0.000 2.856 206 T HA 0.635 4.985 4.350 0.000 0.000 0.283 206 T C -0.868 173.759 174.700 -0.123 0.000 1.008 206 T CA -0.560 61.462 62.100 -0.130 0.000 0.997 206 T CB 1.514 70.319 68.868 -0.106 0.000 0.992 206 T HN 0.744 nan 8.240 nan 0.000 0.454 207 K N 2.029 122.348 120.400 -0.135 0.000 2.613 207 K HA 0.611 4.932 4.320 0.000 0.000 0.248 207 K C -0.632 175.942 176.600 -0.043 0.000 0.959 207 K CA -0.473 55.759 56.287 -0.091 0.000 0.855 207 K CB 1.377 33.802 32.500 -0.125 0.000 1.143 207 K HN 0.740 nan 8.250 nan 0.000 0.437 208 S N 1.364 117.070 115.700 0.010 0.000 2.851 208 S HA 0.893 5.363 4.470 0.000 0.000 0.317 208 S C -0.765 173.940 174.600 0.175 0.000 1.144 208 S CA -0.829 57.376 58.200 0.007 0.000 0.862 208 S CB 1.021 64.176 63.200 -0.075 0.000 1.259 208 S HN 0.449 nan 8.310 nan 0.000 0.564 209 F N -1.931 118.098 119.950 0.132 0.000 2.926 209 F HA 0.670 5.198 4.527 0.000 0.000 0.321 209 F C -1.799 174.085 175.800 0.140 0.000 1.168 209 F CA -1.031 57.050 58.000 0.135 0.000 0.890 209 F CB 0.706 39.809 39.000 0.172 0.000 1.357 209 F HN 0.577 nan 8.300 nan 0.000 0.468 210 N N 1.089 120.092 118.700 0.506 0.000 2.229 210 N HA 0.835 5.575 4.740 0.000 0.000 0.298 210 N C -1.200 174.551 175.510 0.402 0.000 1.114 210 N CA -0.601 52.641 53.050 0.321 0.000 0.776 210 N CB 2.536 41.114 38.487 0.151 0.000 1.501 210 N HN 0.782 nan 8.380 nan 0.000 0.474 211 R N 0.000 120.678 120.500 0.296 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.239 56.100 0.233 0.000 0.921 211 R CB 0.000 30.462 30.300 0.269 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535